ChemSpider 2D Image | 3-Chloro-N-[(2,6-dimethylphenyl)carbamothioyl]benzamide | C16H15ClN2OS

3-Chloro-N-[(2,6-dimethylphenyl)carbamothioyl]benzamide

  • Molecular FormulaC16H15ClN2OS
  • Average mass318.821 Da
  • Monoisotopic mass318.059357 Da
  • ChemSpider ID2170420

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Chlor-N-[(2,6-dimethylphenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
3-Chloro-N-[(2,6-dimethylphenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
3-Chloro-N-[(2,6-diméthylphényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-N-[[(2,6-dimethylphenyl)amino]thioxomethyl]- [ACD/Index Name]
1-(3-Chloro-benzoyl)-3-(2,6-dimethyl-phenyl)-thiourea
347326-60-7 [RN]
3-chloro-N-{[(2,6-dimethylphenyl)amino]carbonothioyl}benzamide
AC1MFLYA
AGN-PC-0KMHVD
CHEMBL2144964
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/40736158 [DBID]
NSC343589 [DBID]
ZINC04620737 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 539.31
    ACD/KOC (pH 5.5): 3133.12
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 321.95
    ACD/KOC (pH 7.4): 1870.39
    Polar Surface Area: 73 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 243.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-010  (Modified Grain method)
    Subcooled liquid VP: 4.13E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3393
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.008895 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.663E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -8.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9430
   Biowin2 (Non-Linear Model)     :   0.9527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0299  (months      )
   Biowin4 (Primary Survey Model) :   3.4962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1635
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1135
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.51E-006 Pa (4.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  19.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4534 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703.1
      Log Koc:  2.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.310 (BCF = 2044)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+007  hours   (8.625E+005 days)
    Half-Life from Model Lake : 2.258E+008  hours   (9.41E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00505         3.64         1000       
   Water     5.45            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  26.1            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

    Click to predict properties on the Chemicalize site


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